2,3,5,6-Tetrafluorobenzonitrile

C₇HF₄NCAS 5216-17-1175.09 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇HF₄N
Molar mass: 175.09 g/mol
Exact mass: 175.0045 Da
logP: 2.11Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed97.7% of notifiers
H311 Toxic in contact with skin11.4% of notifiers
H312 Harmful in contact with skin88.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.7% of notifiers
H335 May cause respiratory irritation88.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5216-17-1

SMILES

C1=C(C(=C(C(=C1F)F)C#N)F)F

InChIKey

IOQMWOBRUDNEOA-UHFFFAOYSA-N

InChI

InChI=1S/C7HF4N/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2,3,5,6-Tetrafluorobenzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3,6-Trifluorobenzonitrile136514-17-567 % similar Tetrafluoroterephthalonitrile1835-49-065 % similar 2,4,6-Trifluorobenzene-1,3,5-tricarbonitrile3638-97-965 % similar 3,4,5-Trifluorobenzonitrile134227-45-563 % similar Pentafluorobenzonitrile773-82-062 % similar 2,4,5,6-Tetrafluoroisophthalonitrile2377-81-359 % similar 2,4,6-Trifluorobenzonitrile96606-37-056 % similar 3,4,5,6-Tetrafluoro-1,2-benzenedicarbonitrile1835-65-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3,4,5-Tetrafluorobenzonitrile16582-93-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook